Mobile intrinsic point defects for conductive neutral domain walls in LiNbO3.

Conductive ferroelectric domain walls (DWs) hold great promise for neuromorphic nanoelectronics as they can contribute to realize multi-level diodes and nanoscale memristors. Point defects accumulating at DWs will change the local electrical transport properties. Hence, local, inter-switchable n- and p-type conductivity at DWs can be achieved through point defect population control. Here, we study the impact of point defects on the electronic structure at neutral domain walls in LiNbO₃ by density functional theory (DFT). Segregation of Li and O vacancies was found to be energetically favourable at neutral DWs, implying that charge-compensating electrons or holes can give rise to n- or p-type conductivity. Changes in the electronic band gap and defect transition levels are discussed with respect to local property engineering, opening the pathway for reversible tuning between n- and p-type conduction at neutral ferroelectric DWs. Specifically, the high Curie temperature of LiNbO₃ and the significant calculated mobility of O and Li vacancies suggest that thermal annealing and applied electric fields can be used experimentally to control point defect populations, and thus enable rewritable pn-junctions.